CID 176580015

C5H10BN2O — CID 176580015

IUPAC—
SMILESCC/N=C/C([B]O)=C\N
InChIInChI=1S/C5H10BN2O/c1-2-8-4-5(3-7)6-9/h3-4,9H,2,7H2,1H3/b5-3+,8-4+
InChIKeyRRRFZVQJKSUFIN-MSLMYCKWSA-N
MW124.96 g/mol
LogP-0.51
Rot. Bonds3

About CID 176580015

CID 176580015 (PubChem CID 176580015) has the molecular formula C5H10BN2O and a molecular weight of 124.96 g/mol.

Molecular Properties

Compound NameCID 176580015
PubChem CID176580015
Molecular FormulaC5H10BN2O
Molecular Weight124.96 g/mol
Exact Mass125.09
IUPAC Name—
SMILESCC/N=C/C([B]O)=C\N
InChIInChI=1S/C5H10BN2O/c1-2-8-4-5(3-7)6-9/h3-4,9H,2,7H2,1H3/b5-3+,8-4+
InChIKeyRRRFZVQJKSUFIN-MSLMYCKWSA-N
XLogP-0.51
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.96
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176580015?
The IUPAC name of CID 176580015 (CID 176580015) is not available.
What is the SMILES notation for CID 176580015?
The canonical SMILES for CID 176580015 is CC/N=C/C([B]O)=C\N.
What is the InChIKey of CID 176580015?
The InChIKey is RRRFZVQJKSUFIN-MSLMYCKWSA-N. The full InChI is InChI=1S/C5H10BN2O/c1-2-8-4-5(3-7)6-9/h3-4,9H,2,7H2,1H3/b5-3+,8-4+.
What are the key properties of CID 176580015?
CID 176580015 has a molecular weight of 124.96 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580015 is sourced from PubChem (CID 176580015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).